2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C18H24N10O6S2 — CID 59172480

IUPAC2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCc1cc(Nc2nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n2)c(C)cc1Nc1ncncn1
InChIInChI=1S/C18H24N10O6S2/c1-11-8-14(12(2)7-13(11)24-15-22-9-19-10-23-15)25-18-27-16(20-3-5-35(29,30)31)26-17(28-18)21-4-6-36(32,33)34/h7-10H,3-6H2,1-2H3,(H,29,30,31)(H,32,33,34)(H,19,22,23,24)(H3,20,21,25,26,27,28)
InChIKeyWBUXOQJKUODVDH-UHFFFAOYSA-N
MW540.59 g/mol
LogP0.76
Rot. Bonds12

About 2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 59172480) has the molecular formula C18H24N10O6S2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID59172480
Molecular FormulaC18H24N10O6S2
Molecular Weight540.59 g/mol
Exact Mass540.13
IUPAC Name2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCc1cc(Nc2nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n2)c(C)cc1Nc1ncncn1
InChIInChI=1S/C18H24N10O6S2/c1-11-8-14(12(2)7-13(11)24-15-22-9-19-10-23-15)25-18-27-16(20-3-5-35(29,30)31)26-17(28-18)21-4-6-36(32,33)34/h7-10H,3-6H2,1-2H3,(H,29,30,31)(H,32,33,34)(H,19,22,23,24)(H3,20,21,25,26,27,28)
InChIKeyWBUXOQJKUODVDH-UHFFFAOYSA-N
XLogP0.76
TPSA234.20 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 59172480) is 2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is Cc1cc(Nc2nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n2)c(C)cc1Nc1ncncn1.
What is the InChIKey of 2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is WBUXOQJKUODVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N10O6S2/c1-11-8-14(12(2)7-13(11)24-15-22-9-19-10-23-15)25-18-27-16(20-3-5-35(29,30)31)26-17(28-18)21-4-6-36(32,33)34/h7-10H,3-6H2,1-2H3,(H,29,30,31)(H,32,33,34)(H,19,22,23,24)(H3,20,21,25,26,27,28).
What are the key properties of 2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 540.59 g/mol, XLogP of 0.76, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,5-dimethyl-4-(1,3,5-triazin-2-ylamino)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 59172480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).